[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone

C21H20FN3O3S — CID 22578991

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone
SMILESCc1nn(C(=O)c2cccc(F)c2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O3S/c1-14-20(15(2)25(23-14)21(26)17-8-5-9-19(22)12-17)29(27,28)24-11-10-16-6-3-4-7-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3
InChIKeyMNIIFVFJQPDHIA-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.07
Rot. Bonds3

About [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone

[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone (PubChem CID 22578991) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone
PubChem CID22578991
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone
SMILESCc1nn(C(=O)c2cccc(F)c2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20FN3O3S/c1-14-20(15(2)25(23-14)21(26)17-8-5-9-19(22)12-17)29(27,28)24-11-10-16-6-3-4-7-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3
InChIKeyMNIIFVFJQPDHIA-UHFFFAOYSA-N
XLogP3.07
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone (CID 22578991) is [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone is Cc1nn(C(=O)c2cccc(F)c2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is MNIIFVFJQPDHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-20(15(2)25(23-14)21(26)17-8-5-9-19(22)12-17)29(27,28)24-11-10-16-6-3-4-7-18(16)13-24/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 413.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 22578991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).